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Information card for entry 1517094
Preview
| Coordinates | 1517094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H42 N6 S6 Si |
|---|---|
| Calculated formula | C42 H42 N6 S6 Si |
| SMILES | s1cccc1c1c2nsnc2c(nc1)c1cc2[Si](c3c(c2s1)sc(c3)c1c2nsnc2c(cn1)c1cccs1)(C[C@@H](CCCC)CC)C[C@H](CCCC)CC |
| Title of publication | A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors |
| Authors of publication | Coughlin, Jessica E.; Zhugayevych, Andriy; Bakus, Ronald C.; van der Poll, Thomas S.; Welch, Gregory C.; Teat, Simon J.; Bazan, Guillermo C.; Tretiak, Sergei |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 29 |
| Pages of publication | 15610 |
| a | 10.4822 ± 0.0007 Å |
| b | 13.6007 ± 0.0009 Å |
| c | 16.4254 ± 0.0011 Å |
| α | 67.272 ± 0.002° |
| β | 88.286 ± 0.002° |
| γ | 71.732 ± 0.002° |
| Cell volume | 2039.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1908 |
| Weighted residual factors for all reflections included in the refinement | 0.2004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517094.cif |
| 121326 | 2014-08-05 | cif/ Updating files of 1517090, 1517091, 1517092, 1517093, 1517094, 1517095 Original log message: Adding full bibliography for 1517090--1517095.cif. |
1517094.cif |
| 120103 | 2014-07-12 | cif/ Adding structures of 1517094 via cif-deposit CGI script. |
1517094.cif |
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Users of the data should acknowledge the original authors of the
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